ZnO材料的理论模拟计算设计论文.doc

(此文档为word格式，下载后您可任意编辑修改！) 摘 要 本文采用基于密度泛函理论的第一性原理模拟计算方法，并结合平面波赝势方法，运用VASP软件包首先分为四个步骤优化了ZnO材料结构：(1)截断能的优化；(2)SIGMA的优化；(3)K格点的优化；(4)晶格常数的优化。为了优化原子位置，我们用扫描法得到一个关于晶格常数比c/a和晶格常数a的势能面，势能面的最低点即最稳定结构对应。ZnO材料三相之间相变关系的研究。鉴于WZ相到RS相的相变势垒、相变压强以及相变路径都有比较详细而具体的结果，而关于ZnO材料的WZ相到ZB相以及ZB相到RS相的相变情况的研究尚未见报道，又因为其他材料(CdSe，ZnS，SiC，InP)从ZB相到RS相的相变情况也已经有人研究过，相变势垒、相变路径以及原子的移动都给出了明确结果，并发现ZB相相变至RS相过程中存在一个中间TS相，唯独WZ相和ZB相之间的相变关系尚无报道，因此本文主要针对WZ相和ZB相之间的相变关系作了深入探讨，并给出了比较可能的相变路径(原子移动方向)和相变势垒(0.19eV/pair)，把相变势垒与从WZ结构到RS结构的相变势垒(0.15eV/pair)相比，相差仅为0.04eV/pair；而与GaN材料的相变势垒(0.26 eV/pair)相比，更是低了很多。所以WZ相和ZB相之间的相变，从相变势垒角度来分析是有可能发生的，而对于为什么在实验上没有观察到这两相之间的相变，本文对此解释体系缺乏相变驱动力，并且进一步分别讨论了采取升高温度或者外加压力以提供相变驱动力，也都不能促使相变现象的发生，这在一定程度上解释了WZ相和ZB相之间不能发生相变的原因。 关键词：ZnO材料，ASP软件，纤锌矿结构性质，相变关系 Abstract First principles calculations and the plane-wave method are carried to study the structural stability of wurtzite ZnO by optimizing the , the SIGMA, the K grid, and the lattice constant step by step. To optimize the atomic position, we use scanning methods to get a potential energy surface about the lattice constants c/a and a. The lowest point of the potential energy surface corresponds to the most stable structure, where the lattice constants ratio c/a is 1.6256. Comparing the five pseudopotential, the USPP functional and the PW91 pseudopotential were selected to the following calculations of the WZ ZnO. Based on the above calculations, we study the elastic constants, the band structure and the density of states etc material properties, and analysis and discuss them by comparing with the results of previous. The study of three-phase relationship between the phase transition were our main works. We focus on the transformation from WZ to ZB, because there have been already existed the phase transition barrier, the transition pressure and the transformation path from WZ to RS of ZnO, at the same time the phase transition barrier and the transformation path from ZB to RS of CdSe，ZnS，SiC，InP etc were studied and reported, furthe